FMO DATABASE

FMODB ID: R52M8

Calculation Name: 2NRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRJ

Chain ID: A

ChEMBL ID:

UniProt ID: P80172

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4961336.386055
FMO2-HF: Nuclear repulsion	4828949.289721
FMO2-HF: Total energy	-132387.096334
FMO2-MP2: Total energy	-132776.837891

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-53.581	-42.687	30.091	-13.665	-27.318	-0.044

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLU	-1	-0.860	-0.958	2.926	-0.828	1.628	0.236	-1.294	-1.398	-0.006
4	A	5	ILE	0	-0.027	-0.008	5.571	0.022	0.022	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.812	-0.857	2.168	-7.700	-6.064	4.573	-2.208	-4.001	-0.020
6	A	7	GLN	0	-0.074	-0.030	2.329	-2.091	-0.435	2.378	-0.963	-3.070	-0.005
7	A	8	THR	0	-0.071	-0.044	3.574	0.500	0.602	0.017	0.069	-0.187	0.000
8	A	9	ASN	0	0.017	-0.001	6.641	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.001	0.007	8.408	0.285	0.285	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.012	-0.001	10.187	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.898	-0.938	8.351	-1.198	-1.198	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.028	-0.034	6.334	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.021	0.022	9.378	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.039	0.016	10.548	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.034	0.030	13.317	0.046	0.046	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.021	0.029	16.457	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.006	-0.009	19.261	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.786	-0.866	20.911	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.018	0.010	23.048	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.843	0.907	24.442	0.184	0.184	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.005	0.018	23.588	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.847	0.909	26.394	0.122	0.122	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.809	-0.884	28.771	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.051	-0.044	28.725	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.008	-0.002	28.522	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.072	-0.054	32.084	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.866	0.927	34.283	0.113	0.113	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.017	34.351	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.016	-0.005	36.282	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.024	-0.010	38.492	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.010	-0.011	38.829	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.000	0.000	40.197	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.827	0.906	41.993	0.064	0.064	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.017	-0.013	44.431	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.020	0.011	43.212	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.047	-0.019	46.052	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.048	0.030	47.841	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.006	-0.018	47.167	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.020	-0.032	49.349	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.004	-0.024	51.365	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.069	0.001	53.718	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.002	0.007	52.651	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.039	-0.013	54.936	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.889	0.957	57.156	0.041	0.041	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.035	-0.020	58.646	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.011	0.009	61.327	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.839	-0.876	63.832	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.033	-0.010	64.491	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.022	-0.035	66.563	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.036	-0.016	67.524	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.883	-0.913	72.805	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.002	0.009	76.131	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.073	-0.027	72.603	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.008	0.002	75.899	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.039	0.017	71.669	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.007	-0.009	74.797	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.055	0.037	76.909	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	TYR	0	0.010	0.015	71.169	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.014	-0.019	72.014	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.814	-0.889	68.682	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.022	-0.004	66.231	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.018	0.004	67.291	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.019	0.015	67.547	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.780	0.884	63.757	0.043	0.043	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.051	0.030	63.035	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.014	0.002	62.912	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.043	-0.016	59.216	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.776	-0.884	58.795	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.020	-0.004	57.862	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.872	0.935	58.178	0.042	0.042	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.020	-0.015	55.140	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.008	0.004	53.708	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.831	0.879	53.214	0.042	0.042	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.007	0.013	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	HIS	1	0.828	0.906	49.456	0.064	0.064	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.059	0.035	48.777	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.038	0.014	49.168	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.053	-0.024	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.067	0.026	40.998	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.792	-0.853	44.547	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.091	-0.069	46.089	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.795	0.880	42.597	0.085	0.085	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.047	0.025	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.861	0.920	39.639	0.062	0.062	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.880	0.957	40.029	0.070	0.070	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.088	0.061	33.680	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.002	0.017	35.105	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.026	-0.021	34.978	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.880	-0.955	35.026	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.028	-0.038	30.152	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.016	-0.009	30.308	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.082	-0.044	31.419	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.074	0.047	28.650	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.018	0.010	25.576	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.019	-0.014	25.951	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.871	-0.911	27.731	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.042	0.021	17.446	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.739	-0.858	22.721	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.038	-0.027	23.853	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.022	-0.017	21.313	0.018	0.018	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.008	-0.008	15.303	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.828	-0.919	20.021	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.110	-0.063	22.211	0.022	0.022	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.044	-0.039	17.556	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.025	-0.023	16.601	0.017	0.017	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.911	-0.964	17.228	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.005	17.368	0.032	0.032	0.000	0.000	0.000	0.000
108	A	109	MET	0	0.012	0.027	11.521	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.022	-0.015	13.279	0.037	0.037	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.842	-0.925	14.718	0.220	0.220	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.011	0.027	12.979	0.061	0.061	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.016	-0.011	9.223	0.091	0.091	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.080	-0.037	11.236	0.159	0.159	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.021	-0.031	13.856	0.091	0.091	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.027	-0.004	10.882	0.077	0.077	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.858	-0.898	11.654	0.128	0.128	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.042	-0.007	9.713	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.921	-0.957	10.506	-0.279	-0.279	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.014	-0.021	13.521	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.054	-0.035	8.438	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.868	0.919	10.926	0.355	0.355	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.943	-0.954	11.845	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.043	0.011	14.912	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.034	-0.026	10.311	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.037	-0.035	13.569	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.831	-0.885	15.839	-0.172	-0.172	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.023	-0.016	15.645	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.877	0.930	14.281	0.481	0.481	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.021	0.018	17.551	0.012	0.012	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.885	-0.926	21.068	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.042	-0.013	16.890	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.038	-0.033	18.719	0.041	0.041	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.031	-0.011	22.547	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.008	-0.025	23.919	0.022	0.022	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.005	0.006	21.760	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.876	0.950	25.443	0.191	0.191	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.023	0.005	28.734	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.034	0.015	27.448	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.029	-0.013	26.985	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.009	0.010	30.599	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.019	-0.021	32.604	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.032	0.021	31.587	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.899	-0.936	33.237	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.835	-0.909	36.540	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.028	-0.013	35.842	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.019	-0.004	37.160	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.923	0.970	39.866	0.091	0.091	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.049	-0.025	42.361	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.833	0.887	39.417	0.108	0.108	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.807	-0.894	42.273	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.093	-0.042	45.333	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.013	0.004	46.871	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.040	0.014	47.960	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.028	-0.012	48.556	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.784	-0.866	52.174	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.006	-0.007	50.751	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.900	0.953	49.623	0.071	0.071	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.016	0.012	55.232	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.034	0.014	56.655	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.028	0.011	57.411	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.008	-0.002	58.581	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.084	-0.058	61.190	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.879	0.943	59.152	0.051	0.051	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.881	-0.937	59.945	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.016	0.015	64.101	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.015	-0.005	66.461	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.033	0.004	64.812	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.030	-0.030	67.612	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.061	-0.018	69.912	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.012	-0.005	69.129	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.882	0.929	69.410	0.038	0.038	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.076	-0.032	72.879	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.082	-0.067	75.556	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.000	0.003	76.415	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.022	-0.002	72.817	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.835	-0.915	71.505	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.030	-0.026	67.994	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.812	-0.880	66.321	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.022	-0.003	65.576	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.755	-0.847	65.763	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.023	0.013	61.378	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.932	0.971	61.264	0.041	0.041	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.819	0.881	60.932	0.033	0.033	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.025	-0.004	60.478	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.850	-0.908	55.858	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.947	-0.974	56.429	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.027	-0.016	56.849	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.008	-0.008	55.066	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.019	0.012	52.846	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.059	-0.031	51.337	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.024	0.025	49.846	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.038	-0.007	47.918	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.067	0.018	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.035	-0.035	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.813	0.911	41.270	0.065	0.065	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.049	-0.020	42.297	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.004	0.004	39.113	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.909	-0.969	37.685	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.029	0.030	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.871	-0.923	35.338	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.017	-0.018	35.046	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.043	0.011	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.072	-0.033	38.195	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.055	0.026	40.348	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.022	0.011	39.712	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.813	0.881	42.339	0.056	0.056	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.014	0.026	45.333	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.012	0.011	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.025	0.010	48.409	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.025	-0.007	52.621	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.061	0.023	56.384	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.027	-0.004	58.353	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.010	0.002	61.511	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.003	-0.002	64.091	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.002	-0.004	66.754	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.029	0.000	68.543	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.024	-0.006	67.736	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.021	-0.002	62.969	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.057	-0.033	59.250	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.042	0.015	57.875	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.030	0.001	55.342	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.019	-0.014	54.692	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.051	0.037	51.093	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.921	0.942	52.797	0.038	0.038	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.841	-0.917	50.657	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.029	-0.022	51.342	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.002	0.004	55.269	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.009	0.005	58.689	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.866	0.923	53.277	0.046	0.046	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.042	0.019	56.359	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.852	-0.902	60.174	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.051	0.021	63.161	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.043	0.031	60.530	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.024	-0.017	60.532	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.027	-0.015	64.592	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.846	-0.921	67.336	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.041	-0.019	62.811	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.830	0.901	64.662	0.032	0.032	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.063	-0.014	69.613	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.020	-0.022	72.611	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.013	0.019	71.134	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.802	-0.890	74.557	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.069	0.015	73.624	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.867	0.934	72.565	0.028	0.028	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.017	0.004	69.572	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.031	-0.013	68.837	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.008	0.005	68.030	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.004	-0.023	65.343	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.818	0.881	64.251	0.033	0.033	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.014	0.001	63.028	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.002	-0.005	62.182	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.022	0.013	60.742	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.002	-0.002	58.110	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.001	0.005	57.149	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.012	-0.004	55.740	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.022	-0.036	54.849	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.002	-0.015	52.724	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.021	0.006	50.607	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ASN	0	0.018	0.005	50.465	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.721	-0.833	48.632	-0.071	-0.071	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.025	-0.014	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	HIS	0	-0.055	-0.010	45.582	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.861	0.916	44.695	0.062	0.062	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.010	0.012	43.043	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.024	-0.022	41.249	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.830	-0.913	39.819	-0.110	-0.110	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.865	-0.913	38.706	-0.108	-0.108	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.025	0.011	36.969	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.022	-0.006	35.312	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.052	-0.026	33.910	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.036	-0.007	32.923	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.008	-0.019	31.482	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.004	-0.016	28.962	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	275	TYR	0	-0.001	-0.016	22.049	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.013	-0.007	25.534	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.003	-0.001	25.463	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.022	-0.012	22.648	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.083	0.055	18.910	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.016	0.001	20.062	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.037	-0.031	19.855	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.885	-0.940	17.565	-0.381	-0.381	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.002	-0.002	15.694	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.774	-0.854	15.093	-0.470	-0.470	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.012	0.009	14.101	-0.085	-0.085	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.029	-0.025	11.374	-0.058	-0.058	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.009	-0.033	10.194	-0.138	-0.138	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.044	-0.037	10.793	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.002	0.002	7.903	-0.092	-0.092	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.005	-0.009	6.135	-0.385	-0.385	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.016	0.004	6.572	-0.159	-0.159	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.043	0.032	6.064	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	293	HIS	0	0.030	0.002	2.207	-2.814	-1.612	3.439	-1.712	-2.930	-0.005
293	A	294	ILE	0	0.003	0.004	2.716	-2.259	-1.378	1.159	0.072	-2.111	-0.025
294	A	295	GLU	-1	-0.822	-0.903	5.096	-0.405	-0.342	-0.001	-0.004	-0.058	0.000
295	A	296	ASN	0	-0.046	-0.034	2.221	-0.775	0.139	2.118	-1.053	-1.980	0.001
296	A	297	ALA	0	-0.047	-0.019	2.206	-5.016	-1.124	3.118	-2.946	-4.064	-0.023
297	A	298	ALA	0	-0.009	-0.016	3.042	1.963	1.456	0.119	0.699	-0.310	0.001
298	A	299	GLN	0	-0.055	-0.019	4.581	0.373	0.434	-0.001	-0.002	-0.058	0.000
299	A	300	LYS	1	0.839	0.929	2.058	-29.076	-31.364	9.843	-3.643	-3.912	0.045
300	A	301	ALA	0	0.040	0.011	6.371	-0.729	-0.729	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.848	-0.932	8.649	1.508	1.508	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.032	0.025	9.735	0.035	0.035	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.052	-0.046	9.335	-0.340	-0.340	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.831	0.937	5.615	-1.489	-1.489	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.060	0.032	4.227	0.083	0.310	-0.001	-0.018	-0.208	0.000
306	A	307	LYS	1	0.767	0.877	6.294	-0.939	-0.939	0.000	0.000	0.000	0.000
307	A	308	PHE	0	0.024	0.010	2.788	-1.339	-0.740	3.094	-0.662	-3.031	-0.007
308	A	309	LEU	0	0.031	0.027	6.048	-0.221	-0.221	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.874	0.949	7.372	-0.162	-0.162	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.022	-0.012	9.597	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.016	0.010	8.088	0.101	0.101	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.027	0.013	11.150	0.011	0.011	0.000	0.000	0.000	0.000
313	A	314	ASN	0	0.008	0.006	13.011	0.018	0.018	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.009	0.007	14.435	0.010	0.010	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.005	0.005	14.878	0.011	0.011	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.839	0.926	16.662	0.096	0.096	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.911	-0.955	18.971	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.080	-0.062	19.152	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.014	-0.035	17.518	0.019	0.019	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.828	0.908	22.085	0.116	0.116	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.054	-0.014	24.484	0.016	0.016	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.006	0.006	22.810	0.007	0.007	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.859	0.925	26.087	0.102	0.102	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.016	-0.025	27.836	0.011	0.011	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.799	-0.879	29.120	-0.104	-0.104	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.016	0.006	29.694	0.005	0.005	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.033	0.003	31.516	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.011	-0.008	33.907	0.005	0.005	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.032	0.001	33.550	0.004	0.004	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.789	0.879	32.734	0.103	0.103	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.960	-0.973	37.364	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.042	0.014	39.407	0.003	0.003	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.030	-0.042	37.567	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.892	0.943	40.064	0.071	0.071	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.833	-0.885	43.285	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	337	LEU	0	-0.083	-0.014	42.880	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.816	0.893	46.515	0.043	0.043	0.000	0.000	0.000	0.000
338	A	339	VAL	0	0.001	0.013	50.348	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.861	-0.908	53.364	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.028	-0.014	56.501	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)